N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide

C27H32N6O3S — CID 58885973

About N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide

N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 58885973) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 58885973
• Molecular Formula: C27H32N6O3S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)cs1
• InChI: InChI=1S/C27H32N6O3S/c1-18(34)30-27-31-22(17-37-27)16-36-24-14-21(15-29-25(24)28)19-4-6-20(7-5-19)26(35)33-12-8-23(9-13-33)32-10-2-3-11-32/h4-7,14-15,17,23H,2-3,8-13,16H2,1H3,(H2,28,29)(H,30,31,34)
• InChIKey: LZLFXFUDBPYVRR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide (CID 58885973) is N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)cs1.

What is the InChIKey of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is LZLFXFUDBPYVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18(34)30-27-31-22(17-37-27)16-36-24-14-21(15-29-25(24)28)19-4-6-20(7-5-19)26(35)33-12-8-23(9-13-33)32-10-2-3-11-32/h4-7,14-15,17,23H,2-3,8-13,16H2,1H3,(H2,28,29)(H,30,31,34).

What are the key properties of N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide?

N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 520.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 58885973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).